MMsINC Database Search


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MMsINC code: MMs02908528

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S₄

SMILES:

s1c2cc(OCC)ccc2nc1SCCCCSc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C22H24N2O2S4/c1-3-25-15-7-9-17-19(13-15)29-21(23-17)27-11-5-6-12-28-22-24-18-10-8-16(26-4-2)14-20(18)30-22/h7-10,13-14H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3026 kcal/mol

Physical Properties
Molecular Weight: 476.71 g/mol	logS: -8.95444	SlogP: 7.368	Reactive groups: 0

Topological Properties
Globularity: 0.00368934	Sterimol/B1: 2.37553	Sterimol/B2: 2.37684	Sterimol/B3: 4.65922
Sterimol/B4: 5.68212	Sterimol/L: 28.8163

Surface and Volume Properties
Accessible surface: 812.243	Positive charged surface: 477.915	Negative charged surface: 334.328	Volume: 432.625
Hydrophobic surface: 635.875	Hydrophilic surface: 176.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.